2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride

• ChemBase编号: 56389
• 分子式: C21H20ClNO
• 平均质量: 337.8426
• 单一同位素质量: 337.12334195
• SMILES: c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
• InChI: InChI=1S/C21H20ClNO/c1-13-5-10-18-16(11-13)17(20(22)24)12-19(23-18)14-6-8-15(9-7-14)21(2,3)4/h5-12H,1-4H3
• InChIKey: QBQZGFFCHFHJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC传统名: 2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride
• 别名: 2-(4-tert-Butylphenyl)-6-methylquinoline-4-carbonyl chloride

登记号

• MDL号: MFCD03421150
• PubChem SID: 162061152
• PubChem CID: 46779293

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4133263
• LogD (pH = 7.4): 6.413366
• Log P: 6.4133663
• 摩尔折射率: 99.5653 cm^3
• 极化性: 40.786224 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false